2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid

C67H73F2N17O13 — CID 166611935

About 2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid

2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid (PubChem CID 166611935) has the molecular formula C67H73F2N17O13 and a molecular weight of 1362.42 g/mol. Its IUPAC name is 2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid
• PubChem CID: 166611935
• Molecular Formula: C67H73F2N17O13
• Molecular Weight: 1362.42 g/mol
• Exact Mass: 1361.55
• IUPAC Name: 2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](NC(C)=O)Cc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C67H73F2N17O13/c1-34-59(91)77-51(22-38-29-72-48-16-10-40(68)24-46(38)48)61(93)78-52(23-39-30-73-49-17-11-41(69)25-47(39)49)62(94)80-55(28-57(88)89)64(96)79-54(26-42-31-71-33-74-42)63(95)81-56(21-37-8-14-45(99-4)15-9-37)65(97)85-19-5-18-67(85,3)66(98)82-50(58(70)90)20-36-6-12-44(13-7-36)86-32-43(83-84-86)27-53(60(92)75-34)76-35(2)87/h6-17,24-25,29-34,50-56,72-73H,5,18-23,26-28H2,1-4H3,(H2,70,90)(H,71,74)(H,75,92)(H,76,87)(H,77,91)(H,78,93)(H,79,96)(H,80,94)(H,81,95)(H,82,98)(H,88,89)/t34-,50+,51+,52+,53-,54+,55+,56+,67+/m1/s1
• InChIKey: FMNPUNYDOXDGJL-ZSCRTCIQSA-N
• XLogP: 0.57
• TPSA: 433.70 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.42
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?

The IUPAC name of 2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid (CID 166611935) is 2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid.

What is the SMILES notation for 2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?

The canonical SMILES for 2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](NC(C)=O)Cc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?

The InChIKey is FMNPUNYDOXDGJL-ZSCRTCIQSA-N. The full InChI is InChI=1S/C67H73F2N17O13/c1-34-59(91)77-51(22-38-29-72-48-16-10-40(68)24-46(38)48)61(93)78-52(23-39-30-73-49-17-11-41(69)25-47(39)49)62(94)80-55(28-57(88)89)64(96)79-54(26-42-31-71-33-74-42)63(95)81-56(21-37-8-14-45(99-4)15-9-37)65(97)85-19-5-18-67(85,3)66(98)82-50(58(70)90)20-36-6-12-44(13-7-36)86-32-43(83-84-86)27-53(60(92)75-34)76-35(2)87/h6-17,24-25,29-34,50-56,72-73H,5,18-23,26-28H2,1-4H3,(H2,70,90)(H,71,74)(H,75,92)(H,76,87)(H,77,91)(H,78,93)(H,79,96)(H,80,94)(H,81,95)(H,82,98)(H,88,89)/t34-,50+,51+,52+,53-,54+,55+,56+,67+/m1/s1.

What are the key properties of 2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?

2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid has a molecular weight of 1362.42 g/mol, XLogP of 0.57, 13 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R,10R,13S,16S,19S,22S,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-25-[(4-methoxyphenyl)methyl]-10,31-dimethyl-8,11,14,17,20,23,26,32-octaoxo-2,3,4,9,12,15,18,21,24,27,33-undecazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid is sourced from PubChem (CID 166611935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).